Structure Database (LMSD)

Common Name
Aspacoside C
Systematic Name
(3β, 5β)-pregn-16(17)-en-3-ol-20-one 3-O-α-l-arabinopyranosyl-(1-4)-β-d-glucopyranoside
Synonyms
LM ID
LMST02030246
Formula
C32H50O11
Exact Mass
Calculate m/z
610.335315
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Asparagus cochinchinensis (#100514)
Magnoliopsida (#3398)
C21, C22 pregnane glycosides and cytotoxic C27 spriostanol steroids from Asparagus cochinchinesis.,
Steroids, 2021
Pubmed ID: 34102197

String Representations

InChiKey (Click to copy)
JOBHPQGGRHLPEW-HSKWOOTGSA-N
InChi (Click to copy)
InChI=1S/C32H50O11/c1-15(34)19-6-7-20-18-5-4-16-12-17(8-10-31(16,2)21(18)9-11-32(19,20)3)41-30-27(39)25(37)28(23(13-33)42-30)43-29-26(38)24(36)22(35)14-40-29/h6,16-18,20-30,33,35-39H,4-5,7-14H2,1-3H3/t16-,17+,18+,20+,21+,22-,23-,24-,25-,26+,27-,28-,29-,30-,31+,32-/m1/s1
SMILES (Click to copy)
[C@]12(CC[C@]3([H])C[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](CO)O4)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(C(=O)C)=CC[C@@]21[H])[H]

Other Databases

PubChem CID
171119324

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 6
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 579.41
Topological Polar Surface Area 179.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 4.24
Molar Refractivity 157.24

Admin

Created at
15th Jun 2021
Updated at
25th Oct 2021